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Simmate Toolkit Overview


The Simmate toolkit is still in early development and not ready for use. We therefore keep our toolkit guides hidden for the time being.

Stick to PyMatGen and our "PyMatgen Help" section for now.


The Simmate Toolkit serves as an alternative to pymatgen, ase, and other Python packages for cheminformatics.

Our toolkit is the product of...

  • Incorporating features from other toolkits (e.g., wrapping PyMatGen or MatMiner functions)
  • Creating more Pythonic and user-friendly APIs
  • Adding integrations with databases and workflows

Our toolkit is "batteries-included", meaning it includes many features typically used in large projects. As a result, it requires a larger installation (i.e., more dependencies). However, this also means that larger projects can benefit significantly from using our toolkit instead of building features from scratch.